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MMsINC code: MMs01729086

Type: Ionized
Formula: C₁₆H₁₉N₂O₃-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3553 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -3.69809	SlogP: 0.99117	Reactive groups: 0

Topological Properties
Globularity: 0.0755742	Sterimol/B1: 2.50936	Sterimol/B2: 3.12196	Sterimol/B3: 4.79746
Sterimol/B4: 6.99081	Sterimol/L: 15.1124

Surface and Volume Properties
Accessible surface: 542.236	Positive charged surface: 319.311	Negative charged surface: 217.879	Volume: 285.25
Hydrophobic surface: 359.045	Hydrophilic surface: 183.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01729085
IBS-ZINC00056759